(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide

C25H33F2N3O2 — CID 167623988

About (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide (PubChem CID 167623988) has the molecular formula C25H33F2N3O2 and a molecular weight of 445.55 g/mol. Its IUPAC name is (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide
• PubChem CID: 167623988
• Molecular Formula: C25H33F2N3O2
• Molecular Weight: 445.55 g/mol
• Exact Mass: 445.25
• IUPAC Name: (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide
• SMILES: Cc1cncc([C@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(C)(F)F)CC2)c1
• InChI: InChI=1S/C25H33F2N3O2/c1-17-11-19(15-28-14-17)22(25(9-10-25)24(2,26)27)13-23(32)29-16-20(30(3)4)12-18-5-7-21(31)8-6-18/h5-8,11,14-15,20,22,31H,9-10,12-13,16H2,1-4H3,(H,29,32)/t20-,22-/m0/s1
• InChIKey: LUUNIKDUCPEYKR-UNMCSNQZSA-N
• XLogP: 4.29
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide?

The IUPAC name of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide (CID 167623988) is (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide.

What is the SMILES notation for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide?

The canonical SMILES for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide is Cc1cncc([C@H](CC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C)C2(C(C)(F)F)CC2)c1.

What is the InChIKey of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide?

The InChIKey is LUUNIKDUCPEYKR-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-17-11-19(15-28-14-17)22(25(9-10-25)24(2,26)27)13-23(32)29-16-20(30(3)4)12-18-5-7-21(31)8-6-18/h5-8,11,14-15,20,22,31H,9-10,12-13,16H2,1-4H3,(H,29,32)/t20-,22-/m0/s1.

What are the key properties of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide?

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide has a molecular weight of 445.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 167623988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).